Computer-Aided Design of Nanoparticles for Transdermal Drug Delivery

Human skin provides an excellent opportunity for drug delivery application. However, the delivery of hydrophilic drug and big protein molecules is challenging due to barrier provided by the top layer of skin known as stratum corneum (SC). The chemical permeation enhancers or specialized carriers such as nanoparticles (NPs) are needed which can deliver drug molecules into the deeper layer.Here, we describe the in silico design of nanoparticle carriers using molecular dynamics (MD) simulations for the transdermal drug delivery application. At first, setup of a skin lipid bilayer model is demonstrated. Further, nanoparticles are designed based on the Monte Carlo simulation technique. These nanoparticles are then tested on skin model using various MD simulation techniques.